ChemFOnt: Showing chemical card for 4-Mercaptobenzoic acid (CFc000226021)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:55 UTC

Chemfont ID

CFc000226021

Molecule Identification

Common Name

4-Mercaptobenzoic acid

Definition

4-sulfanylbenzoic acid, also known as 4-sulphanylbenzoate, belongs to the class of organic compounds known as p-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively. Based on a literature review very few articles have been published on 4-sulfanylbenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Sulfanylbenzoate	Generator
4-Sulphanylbenzoate	Generator
4-Sulphanylbenzoic acid	Generator
4-Mercaptobenzoate	Generator
Para-mercaptobenzoate	MeSH

Chemical Formula

C₇H₆O₂S

Average Molecular Weight

154.18

Monoisotopic Molecular Weight

154.008850607

IUPAC Name

4-sulfanylbenzoic acid

Traditional Name

2-mercaptobenzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(S)C=C1

InChI Identifier

InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)

InChI Key

LMJXSOYPAOSIPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-sulfanylbenzoic acids

Alternative Parents

Substituents

P-sulfanylbenzoic acid
Benzoic acid
Thiophenol
Benzoyl
Arylthiol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.57 g/L	ALOGPS
logP	2.13	ALOGPS
logP	1.72	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.32 m³·mol⁻¹	ChemAxon
Polarizability	15.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

86425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Mercaptobenzoic acid (CFc000226021)

MOL for CFc000226021 (4-Mercaptobenzoic acid)

3D MOL for CFc000226021 (4-Mercaptobenzoic acid)

3D SDF for CFc000226021 (4-Mercaptobenzoic acid)

3D-SDF for CFc000226021 (4-Mercaptobenzoic acid)

PDB for CFc000226021 (4-Mercaptobenzoic acid)

3D PDB for CFc000226021 (4-Mercaptobenzoic acid)

SMILES for CFc000226021 (4-Mercaptobenzoic acid)

INCHI for CFc000226021 (4-Mercaptobenzoic acid)

Structure for CFc000226021 (4-Mercaptobenzoic acid)

3D Structure for CFc000226021 (4-Mercaptobenzoic acid)